2,3,5-trimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 725524
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc(CN2CCCC2)ccc1)C
• Canonical SMILES: Cc1cc(NCc2cccc(c2)CN2CCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H27N5/c1-15-11-20(26-21(23-15)16(2)17(3)24-26)22-13-18-7-6-8-19(12-18)14-25-9-4-5-10-25/h6-8,11-12,22H,4-5,9-10,13-14H2,1-3H3
• InChIKey: PMXZBNLTQXIGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-[3-(1-pyrrolidinylmethyl)benzyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25300938
• LogD (pH = 7.4): 1.193608
• Log P: 3.0628707
• 摩尔折射率: 118.1412 cm^3
• 极化性: 40.25289 Å^3
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.78
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5